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OTAVA-ZINC05373154

 MMsINC code: MMs02593637
Type: Ionized
Formula: C21H17N2O3S-
SMILES:   S1\C(=C\C(=C/c2ccccc2)\C)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]
InChI:   InChI=1/C21H18N2O3S/c1-13(10-15-6-4-3-5-7-15)11-18-19(24)23-21(27-18)22-17-12-16(20(25)26)9-8-14(17)2/h3-12H,1-2H3,(H,25,26)(H,22,23,24)/p-1/b13-10+,18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -6.54928  SlogP: 3.38722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234768  Sterimol/B1: 2.18441  Sterimol/B2: 3.58645  Sterimol/B3: 3.83439
  Sterimol/B4: 8.22004  Sterimol/L: 20.3229 
 
 Surface and Volume Properties
  Accessible surface: 647.982  Positive charged surface: 329.547  Negative charged surface: 318.435  Volume: 355.125
  Hydrophobic surface: 458.912  Hydrophilic surface: 189.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02593636
OTAVA-ZINC05373154